1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea

C16H12F4N2O2S — CID 5220289

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFc1cc(CNC(=S)Nc2ccc3c(c2)OCO3)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F4N2O2S/c17-11-4-9(3-10(5-11)16(18,19)20)7-21-15(25)22-12-1-2-13-14(6-12)24-8-23-13/h1-6H,7-8H2,(H2,21,22,25)
InChIKeyZHLDLVLMALSKJV-UHFFFAOYSA-N
MW372.34 g/mol
LogP4.06
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 5220289) has the molecular formula C16H12F4N2O2S and a molecular weight of 372.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID5220289
Molecular FormulaC16H12F4N2O2S
Molecular Weight372.34 g/mol
Exact Mass372.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
SMILESFc1cc(CNC(=S)Nc2ccc3c(c2)OCO3)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F4N2O2S/c17-11-4-9(3-10(5-11)16(18,19)20)7-21-15(25)22-12-1-2-13-14(6-12)24-8-23-13/h1-6H,7-8H2,(H2,21,22,25)
InChIKeyZHLDLVLMALSKJV-UHFFFAOYSA-N
XLogP4.06
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-fluorophenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3309595
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
1-[2-(4-chlorophenyl)ethyl]-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3809296
1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630376
1,3-benzodioxol-5-ylmethyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
CID 3542904
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4273653
N-[4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-amine
CID 171115396
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea (CID 5220289) is 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea is Fc1cc(CNC(=S)Nc2ccc3c(c2)OCO3)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is ZHLDLVLMALSKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O2S/c17-11-4-9(3-10(5-11)16(18,19)20)7-21-15(25)22-12-1-2-13-14(6-12)24-8-23-13/h1-6H,7-8H2,(H2,21,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 372.34 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 5220289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).